ethane;5-methyl-1H-pyrazole;4-nitrobenzoic acid;oxolane

C17H25N3O5 — CID 145270785

IUPACethane;5-methyl-1H-pyrazole;4-nitrobenzoic acid;oxolane
SMILESC1CCOC1.CC.Cc1ccn[nH]1.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5NO4.C4H6N2.C4H8O.C2H6/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-4-2-3-5-6-4;1-2-4-5-3-1;1-2/h1-4H,(H,9,10);2-3H,1H3,(H,5,6);1-4H2;1-2H3
InChIKeyUFDZMCQJKXVOEW-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.83
Rot. Bonds2

About ethane;5-methyl-1H-pyrazole;4-nitrobenzoic acid;oxolane

ethane;5-methyl-1H-pyrazole;4-nitrobenzoic acid;oxolane (PubChem CID 145270785) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is ethane;5-methyl-1H-pyrazole;4-nitrobenzoic acid;oxolane.

Molecular Properties

Compound Nameethane;5-methyl-1H-pyrazole;4-nitrobenzoic acid;oxolane
PubChem CID145270785
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Nameethane;5-methyl-1H-pyrazole;4-nitrobenzoic acid;oxolane
SMILESC1CCOC1.CC.Cc1ccn[nH]1.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5NO4.C4H6N2.C4H8O.C2H6/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-4-2-3-5-6-4;1-2-4-5-3-1;1-2/h1-4H,(H,9,10);2-3H,1H3,(H,5,6);1-4H2;1-2H3
InChIKeyUFDZMCQJKXVOEW-UHFFFAOYSA-N
XLogP3.83
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-1H-pyrazole;4-nitrobenzoic acid;oxolane?
The IUPAC name of ethane;5-methyl-1H-pyrazole;4-nitrobenzoic acid;oxolane (CID 145270785) is ethane;5-methyl-1H-pyrazole;4-nitrobenzoic acid;oxolane.
What is the SMILES notation for ethane;5-methyl-1H-pyrazole;4-nitrobenzoic acid;oxolane?
The canonical SMILES for ethane;5-methyl-1H-pyrazole;4-nitrobenzoic acid;oxolane is C1CCOC1.CC.Cc1ccn[nH]1.O=C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethane;5-methyl-1H-pyrazole;4-nitrobenzoic acid;oxolane?
The InChIKey is UFDZMCQJKXVOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4.C4H6N2.C4H8O.C2H6/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-4-2-3-5-6-4;1-2-4-5-3-1;1-2/h1-4H,(H,9,10);2-3H,1H3,(H,5,6);1-4H2;1-2H3.
What are the key properties of ethane;5-methyl-1H-pyrazole;4-nitrobenzoic acid;oxolane?
ethane;5-methyl-1H-pyrazole;4-nitrobenzoic acid;oxolane has a molecular weight of 351.40 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-1H-pyrazole;4-nitrobenzoic acid;oxolane is sourced from PubChem (CID 145270785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).